REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYELTQPPSV SVAPGQTARI ScSGDNIGGT FVSWYQQKPG QAPVLVIYDD DATA SEQUENCE NDRPSGIPER FSGSNSGNTA TLTISGTQAE DEADYYcGTW DMVTNNVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.709 174.600 0.181 0.000 1.055 1 S CA 0.000 58.238 58.200 0.063 0.000 1.107 1 S CB 0.000 63.227 63.200 0.045 0.000 0.593 2 Y N 1.091 121.365 120.300 -0.043 0.000 2.390 2 Y HA 0.535 5.085 4.550 0.001 0.000 0.324 2 Y C -1.733 174.150 175.900 -0.028 0.000 1.151 2 Y CA -0.551 57.522 58.100 -0.046 0.000 1.053 2 Y CB 1.723 40.138 38.460 -0.075 0.000 1.277 2 Y HN 1.040 nan 8.280 nan 0.000 0.432 3 E N 4.456 124.436 120.200 -0.366 0.000 2.340 3 E HA 0.786 5.137 4.350 0.001 0.000 0.273 3 E C -1.963 174.370 176.600 -0.445 0.000 0.891 3 E CA -0.893 55.330 56.400 -0.296 0.000 0.757 3 E CB 2.730 32.351 29.700 -0.131 0.000 1.231 3 E HN 0.467 nan 8.360 nan 0.000 0.439 4 L N 1.576 122.638 121.223 -0.268 0.000 2.365 4 L HA 0.728 5.069 4.340 0.001 0.000 0.273 4 L C -0.672 176.151 176.870 -0.079 0.000 1.000 4 L CA -0.901 53.817 54.840 -0.204 0.000 0.819 4 L CB 2.361 44.329 42.059 -0.152 0.000 1.284 4 L HN 0.863 nan 8.230 nan 0.000 0.418 5 T N -0.559 113.963 114.554 -0.053 0.000 2.848 5 T HA 0.603 4.954 4.350 0.001 0.000 0.285 5 T C -0.743 173.971 174.700 0.025 0.000 0.995 5 T CA -0.810 61.283 62.100 -0.010 0.000 0.970 5 T CB 1.998 70.854 68.868 -0.021 0.000 0.976 5 T HN 0.571 nan 8.240 nan 0.000 0.441 6 Q N 2.423 122.248 119.800 0.042 0.000 2.375 6 Q HA 0.502 4.843 4.340 0.001 0.000 0.271 6 Q C -2.591 173.434 176.000 0.041 0.000 1.074 6 Q CA -2.483 53.361 55.803 0.068 0.000 0.808 6 Q CB 2.463 31.256 28.738 0.091 0.000 1.327 6 Q HN 0.563 nan 8.270 nan 0.000 0.441 7 P HA 0.031 nan 4.420 nan 0.000 0.265 7 P C -2.337 174.966 177.300 0.005 0.000 1.193 7 P CA -1.003 62.104 63.100 0.013 0.000 0.765 7 P CB 0.505 32.209 31.700 0.007 0.000 0.823 8 P HA -0.120 nan 4.420 nan 0.000 0.218 8 P C 0.349 177.632 177.300 -0.028 0.000 1.148 8 P CA 1.549 64.637 63.100 -0.019 0.000 0.822 8 P CB 0.108 31.793 31.700 -0.025 0.000 0.784 9 S N -3.009 112.673 115.700 -0.031 0.000 2.547 9 S HA 0.579 5.050 4.470 0.001 0.000 0.270 9 S C -1.370 173.207 174.600 -0.038 0.000 1.150 9 S CA -0.793 57.384 58.200 -0.038 0.000 0.850 9 S CB 1.673 64.832 63.200 -0.069 0.000 1.118 9 S HN -0.236 nan 8.310 nan 0.000 0.461 10 V N 1.780 121.673 119.914 -0.034 0.000 2.711 10 V HA 0.658 4.779 4.120 0.001 0.000 0.304 10 V C -0.596 175.473 176.094 -0.042 0.000 1.097 10 V CA -0.537 61.739 62.300 -0.042 0.000 0.906 10 V CB 2.147 33.943 31.823 -0.045 0.000 1.015 10 V HN 1.038 nan 8.190 nan 0.000 0.427 11 S N 3.033 118.704 115.700 -0.049 0.000 2.509 11 S HA 0.879 5.350 4.470 0.001 0.000 0.297 11 S C -0.687 173.895 174.600 -0.031 0.000 1.118 11 S CA -0.707 57.469 58.200 -0.040 0.000 1.074 11 S CB 2.112 65.280 63.200 -0.054 0.000 1.038 11 S HN 0.516 nan 8.310 nan 0.000 0.498 12 V N 1.496 121.401 119.914 -0.014 0.000 2.891 12 V HA 0.629 4.750 4.120 0.001 0.000 0.304 12 V C -0.309 175.789 176.094 0.006 0.000 1.171 12 V CA -0.912 61.377 62.300 -0.018 0.000 0.943 12 V CB 1.988 33.785 31.823 -0.045 0.000 1.037 12 V HN 1.079 nan 8.190 nan 0.000 0.427 13 A N 6.662 129.485 122.820 0.005 0.000 2.477 13 A HA 0.648 4.968 4.320 0.001 0.000 0.246 13 A C -2.495 175.094 177.584 0.009 0.000 1.078 13 A CA -1.050 50.998 52.037 0.018 0.000 0.770 13 A CB -0.077 18.930 19.000 0.012 0.000 1.011 13 A HN 0.581 nan 8.150 nan 0.000 0.494 14 P HA 0.229 nan 4.420 nan 0.000 0.262 14 P C 1.082 178.379 177.300 -0.005 0.000 1.199 14 P CA 1.789 64.895 63.100 0.010 0.000 0.763 14 P CB 0.598 32.312 31.700 0.022 0.000 0.790 15 G N 2.207 110.994 108.800 -0.021 0.000 2.313 15 G HA2 -0.211 3.750 3.960 0.001 0.000 0.215 15 G HA3 -0.211 3.750 3.960 0.001 0.000 0.215 15 G C 0.247 175.122 174.900 -0.041 0.000 1.023 15 G CA -0.432 44.651 45.100 -0.029 0.000 0.626 15 G HN 0.539 nan 8.290 nan 0.000 0.503 16 Q N 1.499 121.277 119.800 -0.038 0.000 2.524 16 Q HA 0.445 4.786 4.340 0.001 0.000 0.246 16 Q C 0.839 176.795 176.000 -0.073 0.000 1.063 16 Q CA 0.902 56.676 55.803 -0.048 0.000 0.945 16 Q CB 0.441 29.155 28.738 -0.040 0.000 1.292 16 Q HN 0.582 nan 8.270 nan 0.000 0.518 17 T N -1.938 112.566 114.554 -0.083 0.000 2.882 17 T HA 0.652 5.003 4.350 0.001 0.000 0.287 17 T C -0.434 174.193 174.700 -0.122 0.000 0.992 17 T CA -0.916 61.115 62.100 -0.115 0.000 1.076 17 T CB 1.370 70.171 68.868 -0.111 0.000 0.961 17 T HN 0.574 nan 8.240 nan 0.000 0.490 18 A N 3.535 126.257 122.820 -0.163 0.000 2.312 18 A HA 0.780 5.100 4.320 0.001 0.000 0.328 18 A C 0.097 177.561 177.584 -0.200 0.000 1.158 18 A CA -1.088 50.847 52.037 -0.171 0.000 0.821 18 A CB 0.838 19.720 19.000 -0.197 0.000 1.170 18 A HN 0.835 nan 8.150 nan 0.000 0.490 19 R N 1.901 122.298 120.500 -0.171 0.000 2.483 19 R HA 0.469 4.809 4.340 0.001 0.000 0.303 19 R C -1.631 174.573 176.300 -0.161 0.000 0.987 19 R CA -0.232 55.763 56.100 -0.174 0.000 0.881 19 R CB 1.527 31.757 30.300 -0.116 0.000 1.177 19 R HN 0.689 nan 8.270 nan 0.000 0.451 20 I N 2.298 122.734 120.570 -0.224 0.000 2.362 20 I HA 0.198 4.369 4.170 0.001 0.000 0.289 20 I C 0.616 176.727 176.117 -0.010 0.000 0.994 20 I CA -0.482 60.744 61.300 -0.124 0.000 1.158 20 I CB 1.968 39.878 38.000 -0.150 0.000 1.315 20 I HN 0.568 nan 8.210 nan 0.000 0.451 21 S N 4.648 120.411 115.700 0.104 0.000 2.687 21 S HA 0.659 5.130 4.470 0.001 0.000 0.283 21 S C -0.585 174.192 174.600 0.294 0.000 1.170 21 S CA -0.710 57.598 58.200 0.180 0.000 1.008 21 S CB 2.098 65.351 63.200 0.087 0.000 1.026 21 S HN 0.750 nan 8.310 nan 0.000 0.541 22 c N 1.914 120.672 118.600 0.263 0.000 2.705 22 c HA 0.716 5.287 4.570 0.001 0.000 0.369 22 c C -0.737 173.397 174.090 0.074 0.000 1.069 22 c CA -0.245 56.181 56.329 0.162 0.000 1.260 22 c CB 0.228 42.798 42.510 0.100 0.000 1.764 22 c HN 0.925 nan 8.230 nan 0.000 0.469 23 S N 3.332 119.045 115.700 0.021 0.000 2.472 23 S HA 0.976 5.447 4.470 0.001 0.000 0.303 23 S C 0.027 174.583 174.600 -0.073 0.000 1.099 23 S CA -0.253 57.943 58.200 -0.008 0.000 1.077 23 S CB 1.762 64.960 63.200 -0.003 0.000 1.031 23 S HN 1.374 nan 8.310 nan 0.000 0.487 24 G N 0.935 109.693 108.800 -0.071 0.000 2.601 24 G HA2 0.468 4.428 3.960 0.001 0.000 0.291 24 G HA3 0.468 4.428 3.960 0.001 0.000 0.291 24 G C -2.149 172.737 174.900 -0.024 0.000 1.456 24 G CA -0.889 44.120 45.100 -0.152 0.000 0.804 24 G HN 0.484 nan 8.290 nan 0.000 0.499 25 D N 0.873 121.278 120.400 0.007 0.000 2.368 25 D HA 0.229 4.869 4.640 0.001 0.000 0.268 25 D C 0.973 177.400 176.300 0.211 0.000 1.298 25 D CA 0.926 54.993 54.000 0.112 0.000 0.938 25 D CB 0.543 41.413 40.800 0.117 0.000 1.101 25 D HN 0.592 nan 8.370 nan 0.000 0.509 26 N N 2.390 121.154 118.700 0.106 0.000 2.738 26 N HA -0.234 4.507 4.740 0.001 0.000 0.249 26 N C 0.402 175.973 175.510 0.101 0.000 1.047 26 N CA 0.152 53.242 53.050 0.068 0.000 0.707 26 N CB -1.249 37.253 38.487 0.024 0.000 0.937 26 N HN 0.635 nan 8.380 nan 0.000 0.545 27 I N -1.282 119.371 120.570 0.138 0.000 2.830 27 I HA -0.010 4.160 4.170 0.001 0.000 0.263 27 I C 1.893 178.025 176.117 0.025 0.000 1.230 27 I CA 1.323 62.706 61.300 0.139 0.000 1.480 27 I CB -0.416 37.650 38.000 0.109 0.000 1.095 27 I HN 0.465 nan 8.210 nan 0.000 0.455 28 G N 0.053 108.852 108.800 -0.002 0.000 2.484 28 G HA2 -0.143 3.818 3.960 0.001 0.000 0.218 28 G HA3 -0.143 3.818 3.960 0.001 0.000 0.218 28 G C 1.438 176.267 174.900 -0.117 0.000 1.130 28 G CA 0.525 45.594 45.100 -0.052 0.000 0.784 28 G HN 0.517 nan 8.290 nan 0.000 0.543 29 G N -0.024 108.716 108.800 -0.101 0.000 3.088 29 G HA2 0.350 4.311 3.960 0.001 0.000 0.212 29 G HA3 0.350 4.311 3.960 0.001 0.000 0.212 29 G C 0.704 175.498 174.900 -0.176 0.000 1.173 29 G CA 0.897 45.915 45.100 -0.136 0.000 0.779 29 G HN 0.638 nan 8.290 nan 0.000 0.540 30 T N -2.910 111.529 114.554 -0.192 0.000 2.888 30 T HA 0.705 5.056 4.350 0.001 0.000 0.288 30 T C -0.979 173.594 174.700 -0.211 0.000 1.063 30 T CA -0.984 61.063 62.100 -0.088 0.000 1.010 30 T CB 1.834 70.701 68.868 -0.002 0.000 1.214 30 T HN -0.094 nan 8.240 nan 0.000 0.533 31 F N 0.840 120.846 119.950 0.094 0.000 2.375 31 F HA 0.561 5.089 4.527 0.001 0.000 0.361 31 F C -0.102 175.750 175.800 0.086 0.000 1.117 31 F CA -1.028 57.029 58.000 0.096 0.000 1.037 31 F CB 1.730 40.799 39.000 0.116 0.000 1.192 31 F HN 0.327 nan 8.300 nan 0.000 0.452 32 V N 2.619 122.636 119.914 0.171 0.000 2.509 32 V HA 0.421 4.542 4.120 0.001 0.000 0.284 32 V C 0.085 176.213 176.094 0.057 0.000 1.047 32 V CA -0.345 61.989 62.300 0.057 0.000 0.952 32 V CB 1.523 33.341 31.823 -0.008 0.000 0.988 32 V HN 0.764 nan 8.190 nan 0.000 0.469 33 S N 2.498 118.166 115.700 -0.054 0.000 2.578 33 S HA 0.712 5.183 4.470 0.001 0.000 0.301 33 S C -1.353 173.038 174.600 -0.349 0.000 1.091 33 S CA -0.499 57.647 58.200 -0.090 0.000 1.032 33 S CB 1.348 64.522 63.200 -0.044 0.000 1.064 33 S HN 0.639 nan 8.310 nan 0.000 0.508 34 W N 1.161 122.346 121.300 -0.191 0.000 2.819 34 W HA 0.613 5.274 4.660 0.002 0.000 0.337 34 W C -1.453 174.882 176.519 -0.307 0.000 1.077 34 W CA -0.541 56.769 57.345 -0.059 0.000 1.226 34 W CB 0.953 30.471 29.460 0.096 0.000 1.419 34 W HN 0.531 nan 8.180 nan 0.000 0.502 35 Y N 1.294 121.901 120.300 0.511 0.000 2.425 35 Y HA 0.352 4.903 4.550 0.001 0.000 0.344 35 Y C -0.040 176.024 175.900 0.273 0.000 0.969 35 Y CA -1.304 56.991 58.100 0.325 0.000 1.052 35 Y CB 2.158 40.774 38.460 0.261 0.000 1.215 35 Y HN 0.297 nan 8.280 nan 0.000 0.451 36 Q N 3.132 123.051 119.800 0.197 0.000 2.256 36 Q HA 0.394 4.735 4.340 0.001 0.000 0.257 36 Q C -1.370 174.594 176.000 -0.060 0.000 0.936 36 Q CA -0.828 54.863 55.803 -0.187 0.000 0.903 36 Q CB 1.703 30.306 28.738 -0.224 0.000 1.263 36 Q HN 0.814 nan 8.270 nan 0.000 0.440 37 Q N 3.657 123.394 119.800 -0.104 0.000 2.290 37 Q HA 0.338 4.678 4.340 0.001 0.000 0.269 37 Q C -1.473 174.515 176.000 -0.021 0.000 1.016 37 Q CA -0.524 55.281 55.803 0.002 0.000 0.754 37 Q CB 1.439 30.242 28.738 0.108 0.000 1.247 37 Q HN 0.502 nan 8.270 nan 0.000 0.451 38 K N 3.509 123.905 120.400 -0.006 0.000 2.126 38 K HA 0.394 4.715 4.320 0.001 0.000 0.257 38 K C -2.410 174.213 176.600 0.039 0.000 1.007 38 K CA -1.862 54.437 56.287 0.020 0.000 0.928 38 K CB 0.607 33.123 32.500 0.028 0.000 1.013 38 K HN 0.430 nan 8.250 nan 0.000 0.473 39 P HA -0.072 nan 4.420 nan 0.000 0.261 39 P C 0.480 177.807 177.300 0.044 0.000 1.183 39 P CA 0.984 64.121 63.100 0.062 0.000 0.761 39 P CB 0.396 32.146 31.700 0.082 0.000 0.785 40 G N 1.622 110.444 108.800 0.036 0.000 2.267 40 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 40 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 40 G C 0.206 175.113 174.900 0.013 0.000 0.998 40 G CA -0.200 44.914 45.100 0.023 0.000 0.620 40 G HN 0.541 nan 8.290 nan 0.000 0.529 41 Q N 0.322 120.131 119.800 0.014 0.000 2.180 41 Q HA 0.744 5.084 4.340 0.001 0.000 0.241 41 Q C 0.453 176.448 176.000 -0.009 0.000 0.970 41 Q CA 0.109 55.915 55.803 0.005 0.000 0.919 41 Q CB 1.622 30.366 28.738 0.011 0.000 1.222 41 Q HN 0.806 nan 8.270 nan 0.000 0.482 42 A N 1.713 124.523 122.820 -0.017 0.000 2.302 42 A HA 0.588 4.909 4.320 0.001 0.000 0.285 42 A C -2.140 175.429 177.584 -0.025 0.000 1.105 42 A CA -1.193 50.822 52.037 -0.037 0.000 0.816 42 A CB -0.346 18.634 19.000 -0.034 0.000 1.067 42 A HN 0.392 nan 8.150 nan 0.000 0.489 43 P HA 0.329 nan 4.420 nan 0.000 0.270 43 P C -0.779 176.574 177.300 0.087 0.000 1.223 43 P CA -0.082 63.027 63.100 0.014 0.000 0.785 43 P CB 0.637 32.288 31.700 -0.081 0.000 0.923 44 V N -0.375 119.630 119.914 0.152 0.000 2.709 44 V HA 0.468 4.589 4.120 0.001 0.000 0.308 44 V C -0.563 175.652 176.094 0.203 0.000 1.062 44 V CA -1.334 61.051 62.300 0.142 0.000 0.901 44 V CB 1.629 33.482 31.823 0.050 0.000 1.003 44 V HN 0.298 nan 8.190 nan 0.000 0.425 45 L N 5.201 126.532 121.223 0.180 0.000 2.418 45 L HA 0.424 4.765 4.340 0.001 0.000 0.274 45 L C 1.011 177.873 176.870 -0.014 0.000 1.135 45 L CA 0.980 55.833 54.840 0.022 0.000 0.870 45 L CB 1.466 43.549 42.059 0.040 0.000 1.154 45 L HN 0.852 nan 8.230 nan 0.000 0.462 46 V N 3.463 123.354 119.914 -0.038 0.000 3.570 46 V HA 0.451 4.572 4.120 0.001 0.000 0.257 46 V C 0.508 176.616 176.094 0.024 0.000 1.272 46 V CA 0.066 62.313 62.300 -0.088 0.000 1.079 46 V CB 0.397 32.044 31.823 -0.293 0.000 0.829 46 V HN 0.537 nan 8.190 nan 0.000 0.454 47 I N 1.780 122.423 120.570 0.122 0.000 2.607 47 I HA 0.528 4.699 4.170 0.001 0.000 0.290 47 I C -1.042 175.210 176.117 0.224 0.000 1.129 47 I CA -0.827 60.584 61.300 0.185 0.000 1.042 47 I CB 2.093 40.251 38.000 0.263 0.000 1.242 47 I HN 0.461 nan 8.210 nan 0.000 0.421 48 Y N 2.480 122.824 120.300 0.074 0.000 2.598 48 Y HA 0.604 5.154 4.550 0.001 0.000 0.340 48 Y C 0.078 176.053 175.900 0.124 0.000 1.038 48 Y CA -1.446 56.696 58.100 0.069 0.000 1.100 48 Y CB 0.600 39.080 38.460 0.034 0.000 1.281 48 Y HN 0.556 nan 8.280 nan 0.000 0.488 49 D N 2.412 122.957 120.400 0.242 0.000 2.704 49 D HA -0.220 4.421 4.640 0.001 0.000 0.232 49 D C -0.059 176.341 176.300 0.167 0.000 1.183 49 D CA 1.836 55.988 54.000 0.255 0.000 0.647 49 D CB -0.918 40.002 40.800 0.202 0.000 1.013 49 D HN 0.811 nan 8.370 nan 0.000 0.415 50 D N -1.187 119.314 120.400 0.168 0.000 3.000 50 D HA -0.239 4.402 4.640 0.001 0.000 0.201 50 D C 0.998 177.378 176.300 0.132 0.000 1.381 50 D CA 1.972 56.062 54.000 0.151 0.000 2.051 50 D CB -1.276 39.578 40.800 0.089 0.000 1.331 50 D HN 0.690 nan 8.370 nan 0.000 0.502 51 N N -0.444 118.278 118.700 0.037 0.000 1.997 51 N HA 0.025 4.765 4.740 0.001 0.000 0.225 51 N C -1.099 174.354 175.510 -0.094 0.000 1.383 51 N CA -0.351 52.696 53.050 -0.004 0.000 0.770 51 N CB 1.196 39.685 38.487 0.002 0.000 1.178 51 N HN 0.010 nan 8.380 nan 0.000 0.515 52 D N 2.038 122.282 120.400 -0.260 0.000 2.210 52 D HA 0.144 4.784 4.640 0.001 0.000 0.249 52 D C -0.514 175.554 176.300 -0.387 0.000 1.078 52 D CA -0.078 53.645 54.000 -0.462 0.000 0.875 52 D CB 2.534 42.776 40.800 -0.931 0.000 1.175 52 D HN 0.225 nan 8.370 nan 0.000 0.440 53 R N 2.575 122.994 120.500 -0.134 0.000 2.387 53 R HA 0.412 4.752 4.340 0.001 0.000 0.314 53 R C -2.650 173.767 176.300 0.194 0.000 0.958 53 R CA -1.466 54.665 56.100 0.052 0.000 0.846 53 R CB 1.079 31.413 30.300 0.057 0.000 1.147 53 R HN 0.065 nan 8.270 nan 0.000 0.447 54 P HA -0.003 nan 4.420 nan 0.000 0.267 54 P C -0.841 176.532 177.300 0.122 0.000 1.200 54 P CA -0.068 63.169 63.100 0.227 0.000 0.772 54 P CB 0.811 32.589 31.700 0.130 0.000 0.855 55 S N 1.102 116.859 115.700 0.095 0.000 2.549 55 S HA 0.408 4.879 4.470 0.001 0.000 0.283 55 S C 1.281 175.911 174.600 0.050 0.000 1.320 55 S CA 0.196 58.436 58.200 0.067 0.000 1.058 55 S CB 0.079 63.311 63.200 0.053 0.000 0.882 55 S HN 0.986 nan 8.310 nan 0.000 0.498 56 G N 1.129 109.958 108.800 0.049 0.000 2.179 56 G HA2 -0.206 3.754 3.960 0.001 0.000 0.220 56 G HA3 -0.206 3.754 3.960 0.001 0.000 0.220 56 G C -0.221 174.703 174.900 0.039 0.000 0.990 56 G CA -0.193 44.932 45.100 0.041 0.000 0.646 56 G HN 0.683 nan 8.290 nan 0.000 0.517 57 I N 2.633 123.227 120.570 0.041 0.000 2.331 57 I HA 0.471 4.642 4.170 0.001 0.000 0.292 57 I C -1.748 174.442 176.117 0.123 0.000 0.998 57 I CA -2.556 58.759 61.300 0.025 0.000 1.267 57 I CB 1.248 39.204 38.000 -0.074 0.000 1.386 57 I HN -0.150 nan 8.210 nan 0.000 0.476 58 P HA -0.089 nan 4.420 nan 0.000 0.264 58 P C 0.543 178.007 177.300 0.274 0.000 1.173 58 P CA 0.215 63.468 63.100 0.257 0.000 0.761 58 P CB 0.474 32.387 31.700 0.355 0.000 0.794 59 E N 2.460 122.748 120.200 0.146 0.000 2.409 59 E HA -0.188 4.163 4.350 0.001 0.000 0.198 59 E C 1.288 177.922 176.600 0.056 0.000 1.024 59 E CA 0.421 56.879 56.400 0.097 0.000 0.861 59 E CB 0.093 29.825 29.700 0.053 0.000 0.788 59 E HN 0.327 nan 8.360 nan 0.000 0.521 60 R N -0.363 120.146 120.500 0.016 0.000 2.152 60 R HA -0.073 4.268 4.340 0.001 0.000 0.232 60 R C 0.202 176.348 176.300 -0.257 0.000 1.117 60 R CA 0.464 56.468 56.100 -0.160 0.000 0.981 60 R CB -0.353 29.769 30.300 -0.296 0.000 0.870 60 R HN 0.022 nan 8.270 nan 0.000 0.451 61 F N 1.817 121.745 119.950 -0.038 0.000 2.427 61 F HA 0.167 4.695 4.527 0.001 0.000 0.352 61 F C 0.784 176.539 175.800 -0.075 0.000 1.100 61 F CA -0.242 57.717 58.000 -0.068 0.000 1.191 61 F CB 1.222 40.207 39.000 -0.025 0.000 1.128 61 F HN -0.021 nan 8.300 nan 0.000 0.533 62 S N 1.460 117.179 115.700 0.032 0.000 2.607 62 S HA 0.950 5.421 4.470 0.001 0.000 0.273 62 S C -0.716 173.840 174.600 -0.074 0.000 1.148 62 S CA -0.783 57.413 58.200 -0.007 0.000 0.833 62 S CB 1.830 65.011 63.200 -0.031 0.000 1.130 62 S HN 0.934 nan 8.310 nan 0.000 0.470 63 G N -0.238 108.539 108.800 -0.038 0.000 2.659 63 G HA2 0.692 4.653 3.960 0.001 0.000 0.296 63 G HA3 0.692 4.653 3.960 0.001 0.000 0.296 63 G C -1.230 173.687 174.900 0.029 0.000 1.369 63 G CA -0.515 44.566 45.100 -0.031 0.000 0.937 63 G HN 1.088 nan 8.290 nan 0.000 0.485 64 S N -0.204 115.529 115.700 0.054 0.000 2.599 64 S HA 0.780 5.251 4.470 0.001 0.000 0.287 64 S C -1.267 173.395 174.600 0.103 0.000 1.105 64 S CA -0.796 57.437 58.200 0.056 0.000 0.899 64 S CB 2.173 65.386 63.200 0.021 0.000 1.100 64 S HN 0.791 nan 8.310 nan 0.000 0.482 65 N N 0.638 119.377 118.700 0.066 0.000 2.455 65 N HA 0.579 5.320 4.740 0.001 0.000 0.285 65 N C -2.198 173.322 175.510 0.015 0.000 1.080 65 N CA -0.219 52.867 53.050 0.060 0.000 0.932 65 N CB 2.147 40.664 38.487 0.049 0.000 1.610 65 N HN 0.473 nan 8.380 nan 0.000 0.493 66 S N 1.017 116.727 115.700 0.017 0.000 2.605 66 S HA 0.629 5.100 4.470 0.001 0.000 0.279 66 S C 0.582 175.186 174.600 0.005 0.000 1.166 66 S CA -0.148 58.053 58.200 0.001 0.000 0.975 66 S CB 1.094 64.297 63.200 0.004 0.000 1.111 66 S HN 1.053 nan 8.310 nan 0.000 0.465 67 G N 4.106 112.903 108.800 -0.005 0.000 3.581 67 G HA2 -0.357 3.604 3.960 0.001 0.000 0.336 67 G HA3 -0.357 3.604 3.960 0.001 0.000 0.336 67 G C 0.398 175.306 174.900 0.013 0.000 1.259 67 G CA 1.228 46.329 45.100 0.001 0.000 1.001 67 G HN 0.636 nan 8.290 nan 0.000 0.662 68 N N 1.025 119.736 118.700 0.018 0.000 2.170 68 N HA 0.378 5.119 4.740 0.001 0.000 0.222 68 N C -0.642 174.884 175.510 0.027 0.000 1.218 68 N CA 0.823 53.886 53.050 0.023 0.000 0.889 68 N CB 1.213 39.708 38.487 0.015 0.000 1.083 68 N HN 0.520 nan 8.380 nan 0.000 0.520 69 T N -0.060 114.517 114.554 0.038 0.000 2.991 69 T HA 0.735 5.085 4.350 0.001 0.000 0.303 69 T C -1.034 173.722 174.700 0.093 0.000 1.015 69 T CA -0.675 61.461 62.100 0.061 0.000 1.007 69 T CB 2.050 70.948 68.868 0.050 0.000 1.034 69 T HN 0.041 nan 8.240 nan 0.000 0.446 70 A N 2.457 125.371 122.820 0.156 0.000 2.340 70 A HA 0.921 5.242 4.320 0.001 0.000 0.331 70 A C -0.218 177.595 177.584 0.382 0.000 1.140 70 A CA -0.716 51.477 52.037 0.259 0.000 0.801 70 A CB 1.148 20.321 19.000 0.288 0.000 1.234 70 A HN 0.701 nan 8.150 nan 0.000 0.469 71 T N 2.020 116.748 114.554 0.291 0.000 2.886 71 T HA 0.483 4.834 4.350 0.001 0.000 0.292 71 T C -0.906 173.625 174.700 -0.282 0.000 1.012 71 T CA -0.375 61.754 62.100 0.047 0.000 0.982 71 T CB 1.229 70.083 68.868 -0.023 0.000 1.018 71 T HN 0.557 nan 8.240 nan 0.000 0.451 72 L N 2.915 123.652 121.223 -0.811 0.000 2.272 72 L HA 0.525 4.866 4.340 0.001 0.000 0.289 72 L C -0.550 176.000 176.870 -0.534 0.000 1.032 72 L CA -0.320 53.904 54.840 -1.026 0.000 0.810 72 L CB 1.139 42.196 42.059 -1.670 0.000 1.205 72 L HN 0.672 nan 8.230 nan 0.000 0.422 73 T N 6.269 120.610 114.554 -0.355 0.000 2.758 73 T HA 0.529 4.880 4.350 0.001 0.000 0.285 73 T C -0.093 174.435 174.700 -0.287 0.000 0.981 73 T CA -0.212 61.728 62.100 -0.267 0.000 0.965 73 T CB 0.966 69.726 68.868 -0.180 0.000 0.927 73 T HN 0.367 nan 8.240 nan 0.000 0.448 74 I N 2.700 123.065 120.570 -0.341 0.000 2.355 74 I HA 0.334 4.504 4.170 0.001 0.000 0.288 74 I C 0.377 176.305 176.117 -0.313 0.000 0.999 74 I CA -0.637 60.388 61.300 -0.459 0.000 1.163 74 I CB 1.598 39.255 38.000 -0.572 0.000 1.316 74 I HN 0.475 nan 8.210 nan 0.000 0.454 75 S N 3.773 119.307 115.700 -0.277 0.000 2.554 75 S HA 0.454 4.924 4.470 0.001 0.000 0.278 75 S C 0.747 175.244 174.600 -0.172 0.000 1.242 75 S CA -0.263 57.828 58.200 -0.182 0.000 1.051 75 S CB 1.495 64.614 63.200 -0.134 0.000 0.986 75 S HN 1.046 nan 8.310 nan 0.000 0.502 76 G N 3.203 111.931 108.800 -0.121 0.000 2.334 76 G HA2 -0.236 3.725 3.960 0.001 0.000 0.279 76 G HA3 -0.236 3.725 3.960 0.001 0.000 0.279 76 G C 0.211 175.048 174.900 -0.107 0.000 0.918 76 G CA 0.391 45.435 45.100 -0.093 0.000 1.314 76 G HN 1.007 nan 8.290 nan 0.000 0.463 77 T N -1.189 113.296 114.554 -0.114 0.000 2.799 77 T HA 0.501 4.851 4.350 0.001 0.000 0.296 77 T C 0.644 175.312 174.700 -0.053 0.000 0.947 77 T CA 0.256 62.284 62.100 -0.120 0.000 1.141 77 T CB 1.209 70.005 68.868 -0.119 0.000 0.891 77 T HN 0.998 nan 8.240 nan 0.000 0.533 78 Q N 3.491 123.271 119.800 -0.033 0.000 2.169 78 Q HA 0.684 5.025 4.340 0.001 0.000 0.234 78 Q C 1.591 177.618 176.000 0.047 0.000 0.980 78 Q CA -0.794 55.016 55.803 0.011 0.000 0.941 78 Q CB 0.949 29.698 28.738 0.019 0.000 1.199 78 Q HN 0.586 nan 8.270 nan 0.000 0.496 79 A N 0.648 123.502 122.820 0.057 0.000 1.948 79 A HA -0.280 4.040 4.320 0.001 0.000 0.220 79 A C 1.847 179.492 177.584 0.101 0.000 1.177 79 A CA 1.953 54.036 52.037 0.077 0.000 0.636 79 A CB -1.029 18.011 19.000 0.066 0.000 0.815 79 A HN 0.935 nan 8.150 nan 0.000 0.449 80 E N -0.538 119.723 120.200 0.101 0.000 2.516 80 E HA -0.130 4.221 4.350 0.001 0.000 0.199 80 E C -0.014 176.695 176.600 0.181 0.000 1.069 80 E CA 0.902 57.377 56.400 0.124 0.000 0.876 80 E CB -0.215 29.552 29.700 0.112 0.000 0.843 80 E HN 0.486 nan 8.360 nan 0.000 0.530 81 D N 1.395 121.915 120.400 0.200 0.000 2.340 81 D HA 0.025 4.666 4.640 0.001 0.000 0.220 81 D C -0.200 176.306 176.300 0.343 0.000 1.039 81 D CA 0.205 54.395 54.000 0.318 0.000 0.866 81 D CB 0.106 41.026 40.800 0.201 0.000 0.913 81 D HN 0.286 nan 8.370 nan 0.000 0.523 82 E N 0.908 121.246 120.200 0.230 0.000 2.265 82 E HA 0.397 4.748 4.350 0.001 0.000 0.272 82 E C -0.226 176.487 176.600 0.188 0.000 1.067 82 E CA 0.067 56.594 56.400 0.213 0.000 0.900 82 E CB 1.058 30.860 29.700 0.170 0.000 1.017 82 E HN 0.109 nan 8.360 nan 0.000 0.431 83 A N 4.125 127.062 122.820 0.195 0.000 2.483 83 A HA 0.285 4.606 4.320 0.001 0.000 0.294 83 A C -1.538 176.060 177.584 0.024 0.000 1.077 83 A CA -0.922 51.128 52.037 0.022 0.000 0.633 83 A CB 1.076 19.931 19.000 -0.242 0.000 1.318 83 A HN 0.469 nan 8.150 nan 0.000 0.455 84 D N 0.193 120.552 120.400 -0.069 0.000 2.255 84 D HA 0.573 5.213 4.640 0.001 0.000 0.249 84 D C -1.393 174.771 176.300 -0.227 0.000 1.078 84 D CA 0.952 54.907 54.000 -0.074 0.000 0.896 84 D CB 0.794 41.575 40.800 -0.031 0.000 1.194 84 D HN 0.348 nan 8.370 nan 0.000 0.429 85 Y N 0.964 121.242 120.300 -0.037 0.000 2.376 85 Y HA 0.348 4.899 4.550 0.001 0.000 0.340 85 Y C -0.614 175.306 175.900 0.032 0.000 0.965 85 Y CA -0.845 57.343 58.100 0.146 0.000 1.078 85 Y CB 1.368 39.965 38.460 0.228 0.000 1.193 85 Y HN 0.241 nan 8.280 nan 0.000 0.452 86 Y N 1.913 122.511 120.300 0.498 0.000 2.376 86 Y HA 0.520 5.071 4.550 0.001 0.000 0.340 86 Y C 0.101 176.202 175.900 0.335 0.000 0.965 86 Y CA -1.306 57.020 58.100 0.377 0.000 1.078 86 Y CB 1.342 39.969 38.460 0.279 0.000 1.193 86 Y HN 0.745 nan 8.280 nan 0.000 0.452 87 c N 0.505 119.155 118.600 0.082 0.000 2.382 87 c HA 1.039 5.609 4.570 0.001 0.000 0.363 87 c C 0.596 174.675 174.090 -0.017 0.000 1.213 87 c CA -0.496 55.516 56.329 -0.530 0.000 2.363 87 c CB 0.568 42.370 42.510 -1.179 0.000 2.397 87 c HN 1.046 nan 8.230 nan 0.000 0.573 88 G N 0.338 109.082 108.800 -0.093 0.000 2.690 88 G HA2 0.735 4.696 3.960 0.001 0.000 0.291 88 G HA3 0.735 4.696 3.960 0.001 0.000 0.291 88 G C -1.364 173.479 174.900 -0.094 0.000 1.403 88 G CA -0.330 44.715 45.100 -0.093 0.000 0.864 88 G HN 0.948 nan 8.290 nan 0.000 0.480 89 T N -0.450 114.046 114.554 -0.097 0.000 2.853 89 T HA 0.522 4.873 4.350 0.001 0.000 0.311 89 T C -2.056 172.692 174.700 0.080 0.000 1.307 89 T CA -0.366 61.760 62.100 0.044 0.000 1.019 89 T CB 1.816 70.751 68.868 0.111 0.000 1.264 89 T HN 0.626 nan 8.240 nan 0.000 0.497 90 W N 2.502 123.787 121.300 -0.025 0.000 2.666 90 W HA 0.726 5.386 4.660 0.001 0.000 0.334 90 W C -1.239 175.251 176.519 -0.049 0.000 1.051 90 W CA -0.373 56.947 57.345 -0.041 0.000 1.224 90 W CB 1.134 30.579 29.460 -0.024 0.000 1.405 90 W HN 0.462 nan 8.180 nan 0.000 0.513 91 D N 4.442 124.086 120.400 -1.259 0.000 2.661 91 D HA 0.209 4.849 4.640 0.001 0.000 0.228 91 D C 0.986 176.321 176.300 -1.607 0.000 1.183 91 D CA -0.420 52.790 54.000 -1.316 0.000 0.844 91 D CB 2.082 42.404 40.800 -0.795 0.000 1.555 91 D HN 0.458 nan 8.370 nan 0.000 0.453 92 M N 1.253 120.164 119.600 -1.148 0.000 2.394 92 M HA -0.007 4.474 4.480 0.001 0.000 0.264 92 M C 1.692 177.814 176.300 -0.297 0.000 1.073 92 M CA 0.739 55.698 55.300 -0.568 0.000 1.111 92 M CB -0.539 31.922 32.600 -0.231 0.000 1.401 92 M HN 0.196 nan 8.290 nan 0.000 0.448 93 V N 1.299 121.013 119.914 -0.332 0.000 2.500 93 V HA -0.078 4.042 4.120 0.001 0.000 0.243 93 V C 2.021 178.028 176.094 -0.145 0.000 1.039 93 V CA 2.121 64.309 62.300 -0.186 0.000 1.053 93 V CB 0.005 31.730 31.823 -0.163 0.000 0.695 93 V HN 0.626 nan 8.190 nan 0.000 0.463 94 T N -3.101 111.333 114.554 -0.201 0.000 3.085 94 T HA 0.269 4.620 4.350 0.001 0.000 0.264 94 T C 0.767 175.419 174.700 -0.081 0.000 1.019 94 T CA -0.008 62.031 62.100 -0.103 0.000 0.910 94 T CB -0.058 68.783 68.868 -0.045 0.000 1.059 94 T HN 0.446 nan 8.240 nan 0.000 0.542 95 N N 1.956 120.573 118.700 -0.138 0.000 1.202 95 N HA -0.213 4.528 4.740 0.001 0.000 0.108 95 N C -0.484 175.088 175.510 0.104 0.000 0.816 95 N CA 1.092 54.190 53.050 0.080 0.000 0.848 95 N CB -1.222 37.367 38.487 0.169 0.000 0.972 95 N HN 0.575 nan 8.380 nan 0.000 0.645 96 N N 0.201 118.993 118.700 0.154 0.000 2.475 96 N HA 0.363 5.103 4.740 0.001 0.000 0.267 96 N C -0.849 174.571 175.510 -0.151 0.000 1.169 96 N CA -0.190 52.847 53.050 -0.021 0.000 0.947 96 N CB 0.791 39.230 38.487 -0.081 0.000 1.061 96 N HN 0.209 nan 8.380 nan 0.000 0.466 97 V N 3.406 123.163 119.914 -0.262 0.000 2.735 97 V HA 0.502 4.623 4.120 0.001 0.000 0.310 97 V C -0.780 175.097 176.094 -0.362 0.000 1.061 97 V CA -0.680 61.523 62.300 -0.161 0.000 0.913 97 V CB 1.165 33.014 31.823 0.043 0.000 1.005 97 V HN 0.464 nan 8.190 nan 0.000 0.428 98 F N 1.256 121.233 119.950 0.044 0.000 2.538 98 F HA 0.773 5.301 4.527 0.001 0.000 0.325 98 F C 0.949 176.786 175.800 0.062 0.000 1.066 98 F CA -0.585 57.449 58.000 0.055 0.000 0.946 98 F CB 1.684 40.699 39.000 0.025 0.000 1.199 98 F HN 0.599 nan 8.300 nan 0.000 0.473 99 G N 0.043 108.998 108.800 0.257 0.000 2.572 99 G HA2 0.381 4.342 3.960 0.001 0.000 0.261 99 G HA3 0.381 4.342 3.960 0.001 0.000 0.261 99 G C 1.007 176.066 174.900 0.266 0.000 1.197 99 G CA -0.262 44.942 45.100 0.174 0.000 0.870 99 G HN 0.953 nan 8.290 nan 0.000 0.548 100 G N -0.851 108.047 108.800 0.163 0.000 2.499 100 G HA2 0.389 4.349 3.960 0.001 0.000 0.221 100 G HA3 0.389 4.349 3.960 0.001 0.000 0.221 100 G C 1.050 176.030 174.900 0.132 0.000 1.109 100 G CA 1.141 46.337 45.100 0.158 0.000 0.749 100 G HN 2.061 nan 8.290 nan 0.000 0.568 101 G N -2.846 105.937 108.800 -0.029 0.000 2.587 101 G HA2 0.297 4.257 3.960 0.001 0.000 0.686 101 G HA3 0.297 4.257 3.960 0.001 0.000 0.686 101 G C -0.713 174.056 174.900 -0.217 0.000 1.236 101 G CA -0.345 44.444 45.100 -0.518 0.000 0.820 101 G HN 0.713 nan 8.290 nan 0.000 0.645 102 T N 1.118 115.551 114.554 -0.202 0.000 2.991 102 T HA 0.512 4.863 4.350 0.001 0.000 0.303 102 T C -0.078 174.628 174.700 0.010 0.000 1.015 102 T CA -0.669 61.416 62.100 -0.025 0.000 1.007 102 T CB 1.788 70.703 68.868 0.078 0.000 1.034 102 T HN 0.729 nan 8.240 nan 0.000 0.446 103 K N 3.262 123.665 120.400 0.005 0.000 2.276 103 K HA 0.493 4.814 4.320 0.001 0.000 0.285 103 K C -0.821 175.822 176.600 0.071 0.000 1.062 103 K CA -0.706 55.602 56.287 0.036 0.000 0.918 103 K CB 0.484 32.980 32.500 -0.008 0.000 1.055 103 K HN 0.367 nan 8.250 nan 0.000 0.477 104 L N 4.331 125.648 121.223 0.156 0.000 2.272 104 L HA 0.343 4.683 4.340 0.001 0.000 0.289 104 L C -1.011 175.926 176.870 0.112 0.000 1.032 104 L CA 0.238 55.161 54.840 0.137 0.000 0.810 104 L CB 1.671 43.861 42.059 0.220 0.000 1.205 104 L HN 0.603 nan 8.230 nan 0.000 0.422 105 T N 4.527 119.112 114.554 0.051 0.000 2.758 105 T HA 0.480 4.831 4.350 0.001 0.000 0.285 105 T C -0.438 174.303 174.700 0.069 0.000 0.981 105 T CA -0.445 61.688 62.100 0.055 0.000 0.965 105 T CB 1.313 70.153 68.868 -0.046 0.000 0.927 105 T HN 0.298 nan 8.240 nan 0.000 0.448 106 V N 6.354 126.336 119.914 0.114 0.000 2.364 106 V HA 0.453 4.573 4.120 0.001 0.000 0.272 106 V C -0.065 176.116 176.094 0.144 0.000 1.036 106 V CA -0.873 61.487 62.300 0.099 0.000 0.880 106 V CB -0.149 31.728 31.823 0.090 0.000 0.991 106 V HN 1.005 nan 8.190 nan 0.000 0.460 107 L N 3.079 124.375 121.223 0.122 0.000 2.431 107 L HA -0.049 4.292 4.340 0.001 0.000 0.621 107 L C 0.339 177.343 176.870 0.223 0.000 1.001 107 L CA 0.946 55.885 54.840 0.165 0.000 1.325 107 L CB -1.602 40.560 42.059 0.172 0.000 1.972 107 L HN 0.656 nan 8.230 nan 0.000 0.953 108 G N 2.275 111.150 108.800 0.125 0.000 3.448 108 G HA2 0.293 4.254 3.960 0.001 0.000 0.261 108 G HA3 0.293 4.254 3.960 0.001 0.000 0.261 108 G C 0.873 175.869 174.900 0.160 0.000 1.173 108 G CA 0.382 45.533 45.100 0.086 0.000 0.835 108 G HN 0.952 nan 8.290 nan 0.000 0.534 109 Q N 0.434 120.362 119.800 0.212 0.000 2.165 109 Q HA 0.077 4.417 4.340 0.001 0.000 0.197 109 Q C -1.121 174.977 176.000 0.164 0.000 0.952 109 Q CA 0.303 56.195 55.803 0.149 0.000 0.848 109 Q CB -0.944 27.852 28.738 0.096 0.000 0.931 109 Q HN 0.228 nan 8.270 nan 0.000 0.470 110 P HA 0.178 nan 4.420 nan 0.000 0.208 110 P C -1.020 176.439 177.300 0.266 0.000 1.837 110 P CA -0.221 62.958 63.100 0.132 0.000 0.953 110 P CB -0.109 31.584 31.700 -0.013 0.000 1.870 111 K N 1.736 122.316 120.400 0.299 0.000 2.504 111 K HA 0.220 4.541 4.320 0.001 0.000 0.278 111 K C -0.546 176.211 176.600 0.261 0.000 1.025 111 K CA 0.171 56.654 56.287 0.326 0.000 1.093 111 K CB 0.095 32.725 32.500 0.216 0.000 0.873 111 K HN 0.272 nan 8.250 nan 0.000 0.483 112 A N 3.683 126.682 122.820 0.298 0.000 2.343 112 A HA 0.607 4.928 4.320 0.001 0.000 0.308 112 A C -0.644 176.985 177.584 0.075 0.000 1.092 112 A CA -0.566 51.571 52.037 0.167 0.000 0.751 112 A CB 1.489 20.572 19.000 0.137 0.000 1.203 112 A HN 0.883 nan 8.150 nan 0.000 0.452 113 A N 3.819 126.678 122.820 0.065 0.000 2.483 113 A HA 0.591 4.912 4.320 0.001 0.000 0.238 113 A C -2.217 175.362 177.584 -0.008 0.000 1.070 113 A CA -0.895 51.147 52.037 0.009 0.000 0.770 113 A CB -0.468 18.561 19.000 0.047 0.000 1.008 113 A HN 0.597 nan 8.150 nan 0.000 0.497 114 P HA 0.188 nan 4.420 nan 0.000 0.276 114 P C -0.689 176.660 177.300 0.081 0.000 1.230 114 P CA -0.122 63.066 63.100 0.147 0.000 0.776 114 P CB 0.891 32.647 31.700 0.093 0.000 0.888 115 S N 1.609 117.363 115.700 0.090 0.000 2.465 115 S HA 0.323 4.794 4.470 0.001 0.000 0.279 115 S C 0.278 174.907 174.600 0.047 0.000 1.201 115 S CA -0.657 57.570 58.200 0.045 0.000 1.053 115 S CB 0.466 63.683 63.200 0.029 0.000 0.953 115 S HN 0.220 nan 8.310 nan 0.000 0.488 116 V N 3.808 123.728 119.914 0.009 0.000 2.435 116 V HA 0.488 4.609 4.120 0.001 0.000 0.290 116 V C 0.140 176.216 176.094 -0.030 0.000 1.030 116 V CA -0.514 61.779 62.300 -0.012 0.000 0.881 116 V CB 1.561 33.352 31.823 -0.052 0.000 0.983 116 V HN 0.927 nan 8.190 nan 0.000 0.445 117 T N 6.398 120.939 114.554 -0.022 0.000 2.824 117 T HA 0.578 4.929 4.350 0.001 0.000 0.282 117 T C -0.694 173.970 174.700 -0.059 0.000 0.993 117 T CA -0.351 61.707 62.100 -0.070 0.000 0.967 117 T CB 1.408 70.254 68.868 -0.037 0.000 0.960 117 T HN 0.483 nan 8.240 nan 0.000 0.441 118 L N 4.097 125.231 121.223 -0.148 0.000 2.372 118 L HA 0.589 4.930 4.340 0.001 0.000 0.273 118 L C -1.613 175.189 176.870 -0.113 0.000 0.989 118 L CA -0.826 53.990 54.840 -0.040 0.000 0.841 118 L CB 0.688 42.737 42.059 -0.017 0.000 1.225 118 L HN 0.601 nan 8.230 nan 0.000 0.414 119 F N 6.261 126.247 119.950 0.060 0.000 2.404 119 F HA 0.560 5.088 4.527 0.001 0.000 0.339 119 F C -1.748 174.083 175.800 0.052 0.000 1.105 119 F CA -1.550 56.479 58.000 0.049 0.000 1.087 119 F CB 1.278 40.296 39.000 0.030 0.000 1.143 119 F HN 0.381 nan 8.300 nan 0.000 0.491 120 P HA 0.261 nan 4.420 nan 0.000 0.284 120 P C -2.748 174.503 177.300 -0.081 0.000 1.292 120 P CA -1.927 61.220 63.100 0.078 0.000 0.800 120 P CB 0.031 31.835 31.700 0.174 0.000 1.188 121 P HA 0.005 nan 4.420 nan 0.000 0.265 121 P C 0.211 177.333 177.300 -0.298 0.000 1.193 121 P CA 0.398 63.234 63.100 -0.439 0.000 0.765 121 P CB 0.012 31.209 31.700 -0.837 0.000 0.823 122 S N 1.207 116.805 115.700 -0.170 0.000 2.579 122 S HA 0.049 4.520 4.470 0.001 0.000 0.275 122 S C 1.471 176.005 174.600 -0.111 0.000 1.345 122 S CA 0.002 58.143 58.200 -0.098 0.000 1.031 122 S CB 0.192 63.349 63.200 -0.071 0.000 0.892 122 S HN 0.547 nan 8.310 nan 0.000 0.529 123 S N -0.275 115.394 115.700 -0.052 0.000 2.547 123 S HA -0.073 4.398 4.470 0.001 0.000 0.235 123 S C 1.288 175.870 174.600 -0.030 0.000 0.980 123 S CA 0.807 58.991 58.200 -0.027 0.000 0.941 123 S CB -0.482 62.724 63.200 0.010 0.000 0.763 123 S HN 0.838 nan 8.310 nan 0.000 0.532 124 E N 0.896 121.071 120.200 -0.042 0.000 2.140 124 E HA -0.006 4.345 4.350 0.001 0.000 0.191 124 E C 2.069 178.637 176.600 -0.054 0.000 0.973 124 E CA 0.370 56.746 56.400 -0.040 0.000 0.829 124 E CB -0.060 29.618 29.700 -0.037 0.000 0.781 124 E HN 0.705 nan 8.360 nan 0.000 0.466 125 E N 0.438 120.590 120.200 -0.080 0.000 2.077 125 E HA -0.177 4.173 4.350 0.001 0.000 0.193 125 E C 2.134 178.680 176.600 -0.091 0.000 0.989 125 E CA 0.723 57.066 56.400 -0.094 0.000 0.800 125 E CB 0.106 29.729 29.700 -0.128 0.000 0.746 125 E HN 0.242 nan 8.360 nan 0.000 0.452 126 L N 0.386 121.549 121.223 -0.100 0.000 2.056 126 L HA -0.150 4.191 4.340 0.001 0.000 0.207 126 L C 2.644 179.499 176.870 -0.025 0.000 1.078 126 L CA 0.996 55.795 54.840 -0.067 0.000 0.749 126 L CB -0.356 41.670 42.059 -0.056 0.000 0.901 126 L HN 0.161 nan 8.230 nan 0.000 0.433 127 Q N 0.449 120.237 119.800 -0.020 0.000 2.591 127 Q HA -0.110 4.231 4.340 0.001 0.000 0.219 127 Q C 0.869 176.861 176.000 -0.014 0.000 0.981 127 Q CA 0.782 56.580 55.803 -0.008 0.000 0.945 127 Q CB 0.137 28.872 28.738 -0.005 0.000 0.985 127 Q HN 0.496 nan 8.270 nan 0.000 0.542 128 A N 0.087 122.894 122.820 -0.023 0.000 2.592 128 A HA 0.197 4.518 4.320 0.001 0.000 0.290 128 A C -0.287 177.281 177.584 -0.027 0.000 0.998 128 A CA -0.430 51.592 52.037 -0.025 0.000 0.983 128 A CB 0.408 19.389 19.000 -0.033 0.000 1.240 128 A HN 0.425 nan 8.150 nan 0.000 0.535 129 N N 0.460 119.148 118.700 -0.021 0.000 2.738 129 N HA -0.119 4.621 4.740 0.001 0.000 0.249 129 N C -0.700 174.791 175.510 -0.032 0.000 1.047 129 N CA 1.244 54.285 53.050 -0.016 0.000 0.707 129 N CB -0.517 37.964 38.487 -0.010 0.000 0.937 129 N HN 0.534 nan 8.380 nan 0.000 0.545 130 K N -0.227 120.142 120.400 -0.052 0.000 2.480 130 K HA 0.851 5.172 4.320 0.001 0.000 0.258 130 K C -0.681 175.849 176.600 -0.117 0.000 0.990 130 K CA -0.575 55.668 56.287 -0.074 0.000 0.857 130 K CB 2.398 34.852 32.500 -0.076 0.000 1.384 130 K HN 0.134 nan 8.250 nan 0.000 0.446 131 A N 0.900 123.637 122.820 -0.138 0.000 2.429 131 A HA 0.642 4.963 4.320 0.001 0.000 0.289 131 A C -1.095 176.368 177.584 -0.201 0.000 1.043 131 A CA -0.519 51.384 52.037 -0.223 0.000 0.722 131 A CB 1.146 20.004 19.000 -0.237 0.000 1.243 131 A HN 0.473 nan 8.150 nan 0.000 0.415 132 T N 2.396 116.828 114.554 -0.205 0.000 2.861 132 T HA 0.608 4.959 4.350 0.001 0.000 0.287 132 T C -0.700 173.921 174.700 -0.132 0.000 1.003 132 T CA -0.342 61.676 62.100 -0.137 0.000 0.977 132 T CB 1.142 69.981 68.868 -0.048 0.000 0.996 132 T HN 0.409 nan 8.240 nan 0.000 0.448 133 L N 2.696 123.853 121.223 -0.111 0.000 2.295 133 L HA 0.634 4.975 4.340 0.001 0.000 0.285 133 L C -0.496 176.469 176.870 0.159 0.000 1.035 133 L CA -0.598 54.258 54.840 0.027 0.000 0.806 133 L CB 1.622 43.711 42.059 0.050 0.000 1.214 133 L HN 0.414 nan 8.230 nan 0.000 0.426 134 V N 2.144 122.195 119.914 0.227 0.000 2.376 134 V HA 0.271 4.392 4.120 0.001 0.000 0.287 134 V C -0.599 175.605 176.094 0.184 0.000 1.015 134 V CA -0.609 61.768 62.300 0.127 0.000 0.834 134 V CB 1.600 33.508 31.823 0.143 0.000 1.001 134 V HN 0.861 nan 8.190 nan 0.000 0.428 135 c N 7.786 126.448 118.600 0.103 0.000 2.251 135 c HA 0.640 5.211 4.570 0.001 0.000 0.323 135 c C -0.452 173.627 174.090 -0.017 0.000 1.241 135 c CA -0.586 55.770 56.329 0.044 0.000 1.601 135 c CB -0.573 41.903 42.510 -0.058 0.000 2.251 135 c HN 0.682 nan 8.230 nan 0.000 0.488 136 L N 7.627 128.879 121.223 0.049 0.000 2.275 136 L HA 0.589 4.930 4.340 0.001 0.000 0.288 136 L C 0.105 177.018 176.870 0.072 0.000 1.046 136 L CA -0.160 54.718 54.840 0.064 0.000 0.805 136 L CB 0.985 43.119 42.059 0.126 0.000 1.193 136 L HN 0.582 nan 8.230 nan 0.000 0.426 137 I N 2.803 123.440 120.570 0.112 0.000 2.418 137 I HA 0.511 4.681 4.170 0.001 0.000 0.287 137 I C -0.098 176.173 176.117 0.256 0.000 1.008 137 I CA -0.146 61.271 61.300 0.194 0.000 1.104 137 I CB 1.942 40.083 38.000 0.235 0.000 1.264 137 I HN 0.659 nan 8.210 nan 0.000 0.438 138 S N 2.549 118.363 115.700 0.190 0.000 2.627 138 S HA 0.504 4.975 4.470 0.001 0.000 0.283 138 S C -0.690 173.879 174.600 -0.051 0.000 1.127 138 S CA -0.861 57.340 58.200 0.002 0.000 0.863 138 S CB 1.961 65.158 63.200 -0.004 0.000 1.121 138 S HN 0.689 nan 8.310 nan 0.000 0.479 139 D N 0.378 120.649 120.400 -0.215 0.000 2.689 139 D HA -0.138 4.502 4.640 0.001 0.000 0.237 139 D C -0.483 175.777 176.300 -0.068 0.000 1.148 139 D CA 1.221 55.135 54.000 -0.144 0.000 0.656 139 D CB -1.784 38.987 40.800 -0.048 0.000 1.050 139 D HN 0.547 nan 8.370 nan 0.000 0.426 140 F N -1.080 118.883 119.950 0.022 0.000 2.470 140 F HA 0.749 5.277 4.527 0.001 0.000 0.329 140 F C -0.292 175.609 175.800 0.168 0.000 1.072 140 F CA -1.459 56.482 58.000 -0.098 0.000 0.989 140 F CB 1.266 40.035 39.000 -0.385 0.000 1.193 140 F HN -0.068 nan 8.300 nan 0.000 0.481 141 Y N 1.835 122.277 120.300 0.236 0.000 2.519 141 Y HA 0.529 5.080 4.550 0.001 0.000 0.336 141 Y C -2.960 173.238 175.900 0.496 0.000 1.089 141 Y CA -2.563 55.767 58.100 0.383 0.000 1.025 141 Y CB 2.483 41.089 38.460 0.245 0.000 1.318 141 Y HN 0.427 nan 8.280 nan 0.000 0.452 142 P HA 0.082 nan 4.420 nan 0.000 0.271 142 P C 0.513 177.839 177.300 0.043 0.000 1.238 142 P CA 1.070 63.859 63.100 -0.518 0.000 0.794 142 P CB 0.710 32.098 31.700 -0.521 0.000 0.959 143 G N 0.515 109.084 108.800 -0.385 0.000 2.432 143 G HA2 -0.137 3.824 3.960 0.001 0.000 0.219 143 G HA3 -0.137 3.824 3.960 0.001 0.000 0.219 143 G C 0.495 175.342 174.900 -0.088 0.000 1.135 143 G CA 0.635 45.426 45.100 -0.515 0.000 0.767 143 G HN 0.799 nan 8.290 nan 0.000 0.550 144 A N -0.191 122.542 122.820 -0.145 0.000 2.581 144 A HA 0.402 4.723 4.320 0.001 0.000 0.257 144 A C -0.232 177.273 177.584 -0.132 0.000 1.022 144 A CA 0.528 52.487 52.037 -0.130 0.000 0.812 144 A CB -0.013 18.889 19.000 -0.165 0.000 0.918 144 A HN 0.501 nan 8.150 nan 0.000 0.516 145 V N 2.742 122.550 119.914 -0.176 0.000 3.114 145 V HA 0.746 4.867 4.120 0.001 0.000 0.308 145 V C 0.025 176.023 176.094 -0.159 0.000 1.168 145 V CA -0.357 61.782 62.300 -0.268 0.000 1.015 145 V CB 2.934 34.400 31.823 -0.595 0.000 1.050 145 V HN 0.975 nan 8.190 nan 0.000 0.433 146 T N 2.211 116.675 114.554 -0.151 0.000 2.952 146 T HA 0.651 5.001 4.350 0.001 0.000 0.305 146 T C -1.373 173.266 174.700 -0.101 0.000 1.064 146 T CA -0.364 61.682 62.100 -0.091 0.000 1.008 146 T CB 1.723 70.549 68.868 -0.070 0.000 1.078 146 T HN 0.452 nan 8.240 nan 0.000 0.459 147 V N 2.053 121.929 119.914 -0.064 0.000 2.483 147 V HA 0.872 4.993 4.120 0.001 0.000 0.297 147 V C -0.091 175.970 176.094 -0.054 0.000 1.027 147 V CA -0.959 61.278 62.300 -0.105 0.000 0.855 147 V CB 1.378 33.147 31.823 -0.090 0.000 0.995 147 V HN 1.080 nan 8.190 nan 0.000 0.424 148 A N 3.907 126.658 122.820 -0.115 0.000 2.340 148 A HA 0.893 5.214 4.320 0.001 0.000 0.331 148 A C -1.565 175.957 177.584 -0.105 0.000 1.140 148 A CA -0.531 51.493 52.037 -0.022 0.000 0.801 148 A CB 1.022 20.015 19.000 -0.012 0.000 1.234 148 A HN 0.818 nan 8.150 nan 0.000 0.469 149 W N 1.085 122.416 121.300 0.051 0.000 2.632 149 W HA 0.649 5.310 4.660 0.001 0.000 0.328 149 W C -0.252 176.320 176.519 0.089 0.000 1.044 149 W CA -0.218 57.176 57.345 0.081 0.000 1.225 149 W CB 2.315 31.833 29.460 0.098 0.000 1.396 149 W HN 0.523 nan 8.180 nan 0.000 0.499 150 K N 2.203 122.807 120.400 0.340 0.000 2.443 150 K HA 0.733 5.054 4.320 0.001 0.000 0.252 150 K C -0.751 175.998 176.600 0.249 0.000 0.933 150 K CA -0.635 55.787 56.287 0.224 0.000 0.792 150 K CB 1.980 34.539 32.500 0.098 0.000 1.185 150 K HN 0.388 nan 8.250 nan 0.000 0.425 151 A N 2.457 125.370 122.820 0.155 0.000 2.292 151 A HA 0.384 4.704 4.320 0.001 0.000 0.319 151 A C -0.757 176.719 177.584 -0.180 0.000 1.206 151 A CA -0.486 51.503 52.037 -0.080 0.000 0.835 151 A CB 0.181 19.205 19.000 0.041 0.000 1.164 151 A HN 0.863 nan 8.150 nan 0.000 0.505 152 D N 2.638 122.879 120.400 -0.266 0.000 3.126 152 D HA -0.177 4.463 4.640 0.001 0.000 0.197 152 D C 1.066 177.298 176.300 -0.112 0.000 1.254 152 D CA 1.663 55.551 54.000 -0.186 0.000 0.785 152 D CB -0.825 39.840 40.800 -0.225 0.000 0.861 152 D HN 0.871 nan 8.370 nan 0.000 0.392 153 S N -1.701 113.960 115.700 -0.064 0.000 2.194 153 S HA -0.317 4.154 4.470 0.001 0.000 0.225 153 S C 0.762 175.351 174.600 -0.020 0.000 1.176 153 S CA 1.797 59.976 58.200 -0.035 0.000 1.694 153 S CB -0.677 62.499 63.200 -0.040 0.000 2.249 153 S HN 0.604 nan 8.310 nan 0.000 0.601 154 S N 3.635 119.315 115.700 -0.033 0.000 2.513 154 S HA 0.511 4.982 4.470 0.001 0.000 0.276 154 S C -2.504 172.114 174.600 0.030 0.000 1.254 154 S CA -1.581 56.611 58.200 -0.014 0.000 1.053 154 S CB 0.693 63.869 63.200 -0.041 0.000 0.958 154 S HN 0.099 nan 8.310 nan 0.000 0.491 155 P HA 0.190 nan 4.420 nan 0.000 0.269 155 P C -1.414 175.950 177.300 0.107 0.000 1.215 155 P CA -0.288 62.864 63.100 0.086 0.000 0.780 155 P CB 0.477 32.216 31.700 0.064 0.000 0.898 156 V N 2.878 122.884 119.914 0.155 0.000 2.532 156 V HA 0.240 4.361 4.120 0.001 0.000 0.294 156 V C 0.597 176.776 176.094 0.141 0.000 1.036 156 V CA -0.431 61.957 62.300 0.146 0.000 0.876 156 V CB 1.563 33.496 31.823 0.184 0.000 1.012 156 V HN 0.477 nan 8.190 nan 0.000 0.432 157 K N 2.586 123.043 120.400 0.095 0.000 2.244 157 K HA 0.433 4.754 4.320 0.001 0.000 0.200 157 K C 1.009 177.635 176.600 0.042 0.000 1.052 157 K CA 0.705 57.041 56.287 0.082 0.000 0.980 157 K CB 0.484 33.026 32.500 0.071 0.000 0.838 157 K HN 0.713 nan 8.250 nan 0.000 0.481 158 A N 1.141 123.979 122.820 0.031 0.000 2.454 158 A HA 0.454 4.775 4.320 0.001 0.000 0.260 158 A C 1.036 178.606 177.584 -0.023 0.000 1.106 158 A CA 0.699 52.742 52.037 0.009 0.000 0.780 158 A CB -0.350 18.661 19.000 0.018 0.000 1.044 158 A HN 0.536 nan 8.150 nan 0.000 0.498 159 G N 1.238 110.009 108.800 -0.049 0.000 2.213 159 G HA2 -0.155 3.806 3.960 0.001 0.000 0.226 159 G HA3 -0.155 3.806 3.960 0.001 0.000 0.226 159 G C 0.143 174.944 174.900 -0.165 0.000 0.992 159 G CA 0.014 45.052 45.100 -0.103 0.000 0.632 159 G HN 1.334 nan 8.290 nan 0.000 0.511 160 V N 2.105 121.943 119.914 -0.127 0.000 2.465 160 V HA 0.639 4.759 4.120 0.001 0.000 0.279 160 V C -0.212 175.888 176.094 0.010 0.000 1.045 160 V CA -0.430 61.796 62.300 -0.125 0.000 0.938 160 V CB 1.611 33.429 31.823 -0.008 0.000 0.986 160 V HN 0.307 nan 8.190 nan 0.000 0.467 161 E N 2.584 122.831 120.200 0.077 0.000 2.272 161 E HA 0.602 4.953 4.350 0.001 0.000 0.269 161 E C -0.937 175.815 176.600 0.253 0.000 0.877 161 E CA -0.548 55.939 56.400 0.145 0.000 0.755 161 E CB 2.454 32.220 29.700 0.110 0.000 1.192 161 E HN 0.585 nan 8.360 nan 0.000 0.422 162 T N 1.146 115.831 114.554 0.217 0.000 2.921 162 T HA 0.334 4.685 4.350 0.001 0.000 0.297 162 T C -0.211 174.599 174.700 0.183 0.000 1.013 162 T CA -0.738 61.496 62.100 0.223 0.000 0.990 162 T CB 1.521 70.506 68.868 0.195 0.000 1.023 162 T HN 0.535 nan 8.240 nan 0.000 0.447 163 T N 0.883 115.553 114.554 0.193 0.000 2.910 163 T HA 0.397 4.748 4.350 0.001 0.000 0.293 163 T C 0.343 175.132 174.700 0.150 0.000 1.015 163 T CA -0.570 61.631 62.100 0.167 0.000 1.094 163 T CB 0.373 69.350 68.868 0.181 0.000 0.968 163 T HN 0.450 nan 8.240 nan 0.000 0.521 164 T N 5.187 119.819 114.554 0.131 0.000 2.888 164 T HA 0.244 4.595 4.350 0.001 0.000 0.301 164 T C -2.255 172.545 174.700 0.166 0.000 1.001 164 T CA -0.613 61.562 62.100 0.126 0.000 1.147 164 T CB 0.013 68.942 68.868 0.103 0.000 0.931 164 T HN 0.528 nan 8.240 nan 0.000 0.541 165 P HA 0.011 nan 4.420 nan 0.000 0.247 165 P C 0.138 177.632 177.300 0.322 0.000 1.141 165 P CA 0.070 63.357 63.100 0.310 0.000 0.858 165 P CB -0.195 31.687 31.700 0.304 0.000 0.804 166 S N 2.762 118.614 115.700 0.252 0.000 2.593 166 S HA 0.222 4.693 4.470 0.001 0.000 0.269 166 S C 0.121 174.822 174.600 0.169 0.000 1.334 166 S CA -0.692 57.621 58.200 0.188 0.000 1.015 166 S CB 1.021 64.284 63.200 0.105 0.000 0.912 166 S HN 0.282 nan 8.310 nan 0.000 0.541 167 K N 1.172 121.587 120.400 0.025 0.000 2.211 167 K HA 0.203 4.524 4.320 0.001 0.000 0.275 167 K C 0.019 176.496 176.600 -0.204 0.000 1.024 167 K CA -0.366 55.763 56.287 -0.262 0.000 0.887 167 K CB 0.635 32.960 32.500 -0.292 0.000 1.084 167 K HN 0.698 nan 8.250 nan 0.000 0.463 168 Q N 1.037 120.674 119.800 -0.272 0.000 2.382 168 Q HA 0.071 4.412 4.340 0.001 0.000 0.229 168 Q C 0.972 176.874 176.000 -0.163 0.000 1.006 168 Q CA -0.274 55.419 55.803 -0.183 0.000 0.916 168 Q CB 0.972 29.596 28.738 -0.191 0.000 1.235 168 Q HN 0.695 nan 8.270 nan 0.000 0.512 169 S N 1.006 116.640 115.700 -0.110 0.000 2.383 169 S HA -0.210 4.261 4.470 0.001 0.000 0.229 169 S C 1.257 175.796 174.600 -0.101 0.000 1.030 169 S CA 1.877 60.024 58.200 -0.089 0.000 1.002 169 S CB -0.522 62.641 63.200 -0.062 0.000 0.829 169 S HN 0.787 nan 8.310 nan 0.000 0.467 170 N N 0.491 119.122 118.700 -0.114 0.000 2.370 170 N HA 0.044 4.785 4.740 0.001 0.000 0.198 170 N C -0.121 175.299 175.510 -0.150 0.000 1.156 170 N CA 0.229 53.210 53.050 -0.114 0.000 0.839 170 N CB -0.129 38.300 38.487 -0.096 0.000 0.989 170 N HN 0.044 nan 8.380 nan 0.000 0.468 171 N N -0.462 118.124 118.700 -0.189 0.000 2.909 171 N HA -0.158 4.583 4.740 0.001 0.000 0.242 171 N C -0.841 174.502 175.510 -0.279 0.000 0.975 171 N CA 1.094 54.004 53.050 -0.234 0.000 0.921 171 N CB -0.788 37.603 38.487 -0.160 0.000 1.112 171 N HN 0.545 nan 8.380 nan 0.000 0.581 172 K N -0.888 119.359 120.400 -0.254 0.000 2.520 172 K HA 0.466 4.787 4.320 0.001 0.000 0.256 172 K C -0.256 176.050 176.600 -0.490 0.000 1.033 172 K CA -0.254 55.929 56.287 -0.172 0.000 1.007 172 K CB 0.468 32.912 32.500 -0.093 0.000 1.330 172 K HN 0.002 nan 8.250 nan 0.000 0.507 173 Y N -1.099 118.935 120.300 -0.444 0.000 2.602 173 Y HA 0.566 5.117 4.550 0.001 0.000 0.342 173 Y C -0.445 174.765 175.900 -1.150 0.000 1.029 173 Y CA -0.945 56.760 58.100 -0.658 0.000 1.080 173 Y CB 2.303 40.478 38.460 -0.475 0.000 1.284 173 Y HN 0.608 nan 8.280 nan 0.000 0.485 174 A N 0.786 123.339 122.820 -0.446 0.000 2.515 174 A HA 0.981 5.301 4.320 0.001 0.000 0.298 174 A C -1.471 176.204 177.584 0.152 0.000 1.059 174 A CA -0.147 51.774 52.037 -0.194 0.000 0.698 174 A CB 1.395 20.345 19.000 -0.084 0.000 1.289 174 A HN 1.074 nan 8.150 nan 0.000 0.404 175 A N 0.084 123.083 122.820 0.298 0.000 2.583 175 A HA 0.957 5.278 4.320 0.001 0.000 0.289 175 A C -0.492 177.195 177.584 0.173 0.000 1.151 175 A CA 0.021 52.218 52.037 0.267 0.000 0.695 175 A CB 1.204 20.404 19.000 0.334 0.000 1.290 175 A HN 2.050 nan 8.150 nan 0.000 0.419 176 S N -0.776 114.998 115.700 0.124 0.000 2.546 176 S HA 0.797 5.267 4.470 0.001 0.000 0.274 176 S C -1.100 173.498 174.600 -0.004 0.000 1.121 176 S CA 0.015 58.218 58.200 0.006 0.000 0.887 176 S CB 1.667 64.882 63.200 0.024 0.000 1.094 176 S HN 1.690 nan 8.310 nan 0.000 0.474 177 S N 1.920 117.545 115.700 -0.124 0.000 2.540 177 S HA 0.785 5.256 4.470 0.001 0.000 0.275 177 S C -2.215 172.411 174.600 0.043 0.000 1.123 177 S CA -0.409 57.868 58.200 0.127 0.000 0.907 177 S CB 0.741 64.159 63.200 0.362 0.000 1.081 177 S HN 0.622 nan 8.310 nan 0.000 0.476 178 Y N 2.219 122.677 120.300 0.263 0.000 2.462 178 Y HA 0.697 5.247 4.550 0.001 0.000 0.346 178 Y C -0.605 175.063 175.900 -0.387 0.000 0.976 178 Y CA -0.886 57.215 58.100 0.001 0.000 1.044 178 Y CB 1.827 40.273 38.460 -0.023 0.000 1.230 178 Y HN 0.549 nan 8.280 nan 0.000 0.455 179 L N 2.749 123.656 121.223 -0.526 0.000 2.377 179 L HA 0.576 4.917 4.340 0.001 0.000 0.270 179 L C -0.920 175.727 176.870 -0.372 0.000 0.991 179 L CA -0.197 54.200 54.840 -0.738 0.000 0.851 179 L CB 1.070 42.265 42.059 -1.439 0.000 1.218 179 L HN 0.599 nan 8.230 nan 0.000 0.420 180 S N 5.696 121.253 115.700 -0.238 0.000 2.513 180 S HA 0.715 5.186 4.470 0.001 0.000 0.276 180 S C -0.196 174.314 174.600 -0.149 0.000 1.254 180 S CA -0.499 57.604 58.200 -0.163 0.000 1.053 180 S CB 0.823 63.952 63.200 -0.118 0.000 0.958 180 S HN 0.519 nan 8.310 nan 0.000 0.491 181 L N 1.003 122.144 121.223 -0.135 0.000 2.250 181 L HA 0.602 4.943 4.340 0.001 0.000 0.252 181 L C 0.502 177.338 176.870 -0.056 0.000 1.054 181 L CA -0.934 53.852 54.840 -0.090 0.000 0.856 181 L CB 1.971 43.964 42.059 -0.109 0.000 1.443 181 L HN 0.513 nan 8.230 nan 0.000 0.427 182 T N -0.019 114.524 114.554 -0.018 0.000 2.899 182 T HA 0.302 4.653 4.350 0.001 0.000 0.284 182 T C -1.867 172.853 174.700 0.032 0.000 1.004 182 T CA -1.787 60.312 62.100 -0.002 0.000 1.043 182 T CB 1.277 70.148 68.868 0.006 0.000 1.013 182 T HN 0.362 nan 8.240 nan 0.000 0.518 183 P HA 0.033 nan 4.420 nan 0.000 0.230 183 P C 0.713 178.105 177.300 0.153 0.000 1.158 183 P CA 0.910 64.081 63.100 0.119 0.000 0.769 183 P CB 0.262 32.009 31.700 0.080 0.000 0.807 184 E N -0.009 120.237 120.200 0.077 0.000 2.060 184 E HA -0.114 4.237 4.350 0.001 0.000 0.189 184 E C 2.268 178.869 176.600 0.001 0.000 0.974 184 E CA 0.633 57.059 56.400 0.042 0.000 0.808 184 E CB -0.333 29.380 29.700 0.021 0.000 0.768 184 E HN 0.283 nan 8.360 nan 0.000 0.453 185 Q N 0.189 119.983 119.800 -0.010 0.000 1.998 185 Q HA -0.251 4.090 4.340 0.001 0.000 0.209 185 Q C 1.909 177.888 176.000 -0.034 0.000 1.002 185 Q CA 2.025 57.769 55.803 -0.098 0.000 0.858 185 Q CB -0.402 28.331 28.738 -0.008 0.000 0.932 185 Q HN 0.357 nan 8.270 nan 0.000 0.416 186 W N 1.534 122.793 121.300 -0.069 0.000 2.290 186 W HA -0.297 4.364 4.660 0.001 0.000 0.323 186 W C 1.855 178.463 176.519 0.148 0.000 1.260 186 W CA 2.093 59.443 57.345 0.008 0.000 1.266 186 W CB -0.175 29.224 29.460 -0.102 0.000 1.149 186 W HN -0.013 nan 8.180 nan 0.000 0.482 187 K N -0.060 120.303 120.400 -0.062 0.000 2.103 187 K HA -0.126 4.195 4.320 0.001 0.000 0.204 187 K C 2.475 178.959 176.600 -0.194 0.000 1.052 187 K CA 1.642 57.766 56.287 -0.271 0.000 0.945 187 K CB -0.402 32.050 32.500 -0.081 0.000 0.722 187 K HN 0.272 nan 8.250 nan 0.000 0.443 188 S N 0.757 116.375 115.700 -0.137 0.000 2.363 188 S HA -0.146 4.325 4.470 0.001 0.000 0.218 188 S C 0.901 175.495 174.600 -0.010 0.000 1.035 188 S CA 0.642 58.791 58.200 -0.084 0.000 1.043 188 S CB -0.890 62.259 63.200 -0.085 0.000 0.986 188 S HN 0.204 nan 8.310 nan 0.000 0.423 189 H N 1.190 120.227 119.070 -0.056 0.000 2.998 189 H HA 0.367 4.923 4.556 0.001 0.000 0.353 189 H C 1.097 176.295 175.328 -0.216 0.000 1.099 189 H CA 0.147 56.097 56.048 -0.163 0.000 1.393 189 H CB 0.165 29.747 29.762 -0.301 0.000 1.343 189 H HN 0.239 nan 8.280 nan 0.000 0.609 190 R N 0.353 120.794 120.500 -0.098 0.000 2.397 190 R HA 0.114 4.455 4.340 0.001 0.000 0.241 190 R C -0.579 175.651 176.300 -0.118 0.000 0.914 190 R CA 0.162 56.189 56.100 -0.122 0.000 1.071 190 R CB 0.090 30.338 30.300 -0.087 0.000 1.116 190 R HN 0.760 nan 8.270 nan 0.000 0.524 191 S N -2.386 113.203 115.700 -0.185 0.000 2.595 191 S HA 0.541 5.012 4.470 0.001 0.000 0.270 191 S C -1.370 173.080 174.600 -0.251 0.000 1.145 191 S CA -0.908 57.248 58.200 -0.073 0.000 0.825 191 S CB 1.189 64.387 63.200 -0.003 0.000 1.107 191 S HN 0.014 nan 8.310 nan 0.000 0.461 192 Y N 0.234 120.637 120.300 0.171 0.000 2.588 192 Y HA 0.785 5.336 4.550 0.001 0.000 0.343 192 Y C -0.047 175.975 175.900 0.204 0.000 1.065 192 Y CA -0.424 57.817 58.100 0.236 0.000 1.038 192 Y CB 2.543 41.216 38.460 0.355 0.000 1.297 192 Y HN 1.137 nan 8.280 nan 0.000 0.467 193 S N 0.261 116.168 115.700 0.345 0.000 2.543 193 S HA 0.672 5.143 4.470 0.001 0.000 0.271 193 S C -0.812 173.726 174.600 -0.103 0.000 1.148 193 S CA -0.969 57.303 58.200 0.121 0.000 0.914 193 S CB 0.305 63.531 63.200 0.043 0.000 1.096 193 S HN 0.990 nan 8.310 nan 0.000 0.471 194 c N 1.913 120.249 118.600 -0.440 0.000 2.459 194 c HA 0.858 5.429 4.570 0.001 0.000 0.374 194 c C -0.040 173.817 174.090 -0.388 0.000 1.241 194 c CA -0.549 55.300 56.329 -0.800 0.000 2.352 194 c CB -0.020 41.794 42.510 -1.161 0.000 2.490 194 c HN 1.045 nan 8.230 nan 0.000 0.583 195 Q N 1.288 120.877 119.800 -0.352 0.000 2.294 195 Q HA 0.611 4.952 4.340 0.001 0.000 0.264 195 Q C -1.898 173.986 176.000 -0.194 0.000 0.992 195 Q CA -0.335 55.347 55.803 -0.202 0.000 0.747 195 Q CB 1.661 30.320 28.738 -0.132 0.000 1.262 195 Q HN 0.768 nan 8.270 nan 0.000 0.452 196 V N 3.391 123.206 119.914 -0.165 0.000 2.370 196 V HA 0.455 4.576 4.120 0.001 0.000 0.283 196 V C -0.117 175.906 176.094 -0.119 0.000 1.023 196 V CA -0.424 61.778 62.300 -0.162 0.000 0.857 196 V CB 1.602 33.317 31.823 -0.180 0.000 0.985 196 V HN 0.825 nan 8.190 nan 0.000 0.443 197 T N 4.840 119.326 114.554 -0.114 0.000 2.758 197 T HA 0.376 4.727 4.350 0.001 0.000 0.285 197 T C -0.556 174.097 174.700 -0.078 0.000 0.981 197 T CA -0.187 61.865 62.100 -0.080 0.000 0.965 197 T CB 0.130 68.954 68.868 -0.074 0.000 0.927 197 T HN 0.756 nan 8.240 nan 0.000 0.448 198 H N 3.057 122.032 119.070 -0.159 0.000 2.658 198 H HA 0.207 4.764 4.556 0.001 0.000 0.337 198 H C 0.010 175.275 175.328 -0.104 0.000 1.009 198 H CA -0.427 55.517 56.048 -0.173 0.000 1.231 198 H CB 0.972 30.626 29.762 -0.180 0.000 1.508 198 H HN 0.799 nan 8.280 nan 0.000 0.517 199 E N 3.481 123.340 120.200 -0.568 0.000 1.325 199 E HA -0.302 4.048 4.350 0.001 0.000 0.182 199 E C 0.264 176.714 176.600 -0.251 0.000 0.989 199 E CA 1.183 57.315 56.400 -0.446 0.000 0.491 199 E CB -0.976 28.366 29.700 -0.596 0.000 1.032 199 E HN 1.086 nan 8.360 nan 0.000 0.254 200 G N 0.461 109.174 108.800 -0.146 0.000 2.169 200 G HA2 -0.136 3.825 3.960 0.001 0.000 0.173 200 G HA3 -0.136 3.825 3.960 0.001 0.000 0.173 200 G C -0.059 174.811 174.900 -0.050 0.000 2.429 200 G CA 0.056 45.110 45.100 -0.077 0.000 1.467 200 G HN 0.530 nan 8.290 nan 0.000 0.454 201 S N -1.323 114.360 115.700 -0.029 0.000 3.144 201 S HA 0.789 5.259 4.470 0.001 0.000 0.325 201 S C -1.170 173.420 174.600 -0.017 0.000 1.161 201 S CA 0.119 58.305 58.200 -0.023 0.000 0.920 201 S CB 1.591 64.783 63.200 -0.014 0.000 1.340 201 S HN 0.712 nan 8.310 nan 0.000 0.681 202 T N 1.623 116.164 114.554 -0.021 0.000 2.824 202 T HA 0.636 4.986 4.350 0.001 0.000 0.282 202 T C -0.946 173.735 174.700 -0.031 0.000 0.993 202 T CA -0.357 61.723 62.100 -0.034 0.000 0.967 202 T CB 1.244 70.086 68.868 -0.044 0.000 0.960 202 T HN 0.323 nan 8.240 nan 0.000 0.441 203 V N 3.637 123.526 119.914 -0.042 0.000 2.532 203 V HA 0.524 4.645 4.120 0.001 0.000 0.295 203 V C 0.169 176.221 176.094 -0.070 0.000 1.041 203 V CA -0.716 61.557 62.300 -0.045 0.000 0.926 203 V CB 1.602 33.402 31.823 -0.037 0.000 0.992 203 V HN 0.809 nan 8.190 nan 0.000 0.457 204 E N 2.463 122.626 120.200 -0.061 0.000 2.288 204 E HA 0.649 5.000 4.350 0.001 0.000 0.268 204 E C -1.148 175.415 176.600 -0.062 0.000 0.885 204 E CA -0.982 55.374 56.400 -0.074 0.000 0.767 204 E CB 3.069 32.735 29.700 -0.057 0.000 1.220 204 E HN 0.549 nan 8.360 nan 0.000 0.427 205 K N 0.723 121.080 120.400 -0.073 0.000 2.464 205 K HA 0.441 4.762 4.320 0.001 0.000 0.253 205 K C -1.414 175.173 176.600 -0.021 0.000 0.933 205 K CA -0.470 55.789 56.287 -0.047 0.000 0.801 205 K CB 1.964 34.427 32.500 -0.061 0.000 1.271 205 K HN 0.554 nan 8.250 nan 0.000 0.430 206 T N -0.462 114.104 114.554 0.019 0.000 2.900 206 T HA 0.740 5.091 4.350 0.001 0.000 0.295 206 T C -0.718 174.046 174.700 0.107 0.000 1.044 206 T CA -0.719 61.426 62.100 0.075 0.000 0.995 206 T CB 1.143 70.047 68.868 0.060 0.000 1.072 206 T HN 0.408 nan 8.240 nan 0.000 0.473 207 V N -0.908 119.123 119.914 0.195 0.000 3.001 207 V HA 1.062 5.183 4.120 0.001 0.000 0.314 207 V C -0.349 175.911 176.094 0.277 0.000 1.099 207 V CA -1.160 61.277 62.300 0.228 0.000 0.989 207 V CB 1.124 33.117 31.823 0.283 0.000 1.040 207 V HN 1.604 nan 8.190 nan 0.000 0.434 208 A N 2.361 125.321 122.820 0.234 0.000 2.515 208 A HA 0.953 5.274 4.320 0.001 0.000 0.298 208 A C -3.108 174.528 177.584 0.088 0.000 1.059 208 A CA -1.758 50.362 52.037 0.138 0.000 0.698 208 A CB 1.445 20.471 19.000 0.042 0.000 1.289 208 A HN 0.784 nan 8.150 nan 0.000 0.404 209 P HA 0.209 nan 4.420 nan 0.000 0.257 209 P C 0.305 177.527 177.300 -0.130 0.000 1.162 209 P CA 1.547 64.300 63.100 -0.579 0.000 0.762 209 P CB -0.089 31.096 31.700 -0.859 0.000 0.753 210 T N 0.000 114.604 114.554 0.084 0.000 3.816 210 T HA 0.000 4.351 4.350 0.001 0.000 0.228 210 T CA 0.000 62.162 62.100 0.103 0.000 1.349 210 T CB 0.000 68.899 68.868 0.052 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658